2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(trifluoromethyl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C19H21F3N6O — CID 53251801

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(trifluoromethyl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESN[C@H]1CCCC[C@H]1Nc1nc2c(c(Nc3cccc(C(F)(F)F)c3)n1)C(=O)NC2
InChIInChI=1S/C19H21F3N6O/c20-19(21,22)10-4-3-5-11(8-10)25-16-15-14(9-24-17(15)29)27-18(28-16)26-13-7-2-1-6-12(13)23/h3-5,8,12-13H,1-2,6-7,9,23H2,(H,24,29)(H2,25,26,27,28)/t12-,13+/m0/s1
InChIKeyXXORIXFRQODYOG-QWHCGFSZSA-N
MW406.41 g/mol
LogP3.16
Rot. Bonds4

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(trifluoromethyl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(trifluoromethyl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 53251801) has the molecular formula C19H21F3N6O and a molecular weight of 406.41 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(trifluoromethyl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(trifluoromethyl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID53251801
Molecular FormulaC19H21F3N6O
Molecular Weight406.41 g/mol
Exact Mass406.17
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(trifluoromethyl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESN[C@H]1CCCC[C@H]1Nc1nc2c(c(Nc3cccc(C(F)(F)F)c3)n1)C(=O)NC2
InChIInChI=1S/C19H21F3N6O/c20-19(21,22)10-4-3-5-11(8-10)25-16-15-14(9-24-17(15)29)27-18(28-16)26-13-7-2-1-6-12(13)23/h3-5,8,12-13H,1-2,6-7,9,23H2,(H,24,29)(H2,25,26,27,28)/t12-,13+/m0/s1
InChIKeyXXORIXFRQODYOG-QWHCGFSZSA-N
XLogP3.16
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(trifluoromethyl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(trifluoromethyl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 53251801) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(trifluoromethyl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(trifluoromethyl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(trifluoromethyl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is N[C@H]1CCCC[C@H]1Nc1nc2c(c(Nc3cccc(C(F)(F)F)c3)n1)C(=O)NC2.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(trifluoromethyl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is XXORIXFRQODYOG-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H21F3N6O/c20-19(21,22)10-4-3-5-11(8-10)25-16-15-14(9-24-17(15)29)27-18(28-16)26-13-7-2-1-6-12(13)23/h3-5,8,12-13H,1-2,6-7,9,23H2,(H,24,29)(H2,25,26,27,28)/t12-,13+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(trifluoromethyl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(trifluoromethyl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 406.41 g/mol, XLogP of 3.16, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(trifluoromethyl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 53251801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).